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root/OpenMD/trunk/src/nonbonded/EAM.hpp
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Comparing branches/development/src/nonbonded/EAM.hpp (file contents):
Revision 1536 by gezelter, Wed Jan 5 14:49:05 2011 UTC vs.
Revision 1545 by gezelter, Fri Apr 8 21:25:19 2011 UTC

# Line 75 | Line 75 | namespace OpenMD {
75      void setForceField(ForceField *ff) {forceField_ = ff;};
76      void addType(AtomType* atomType);
77      void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType dr, int nr, std::vector<RealType> phiAB);
78 <    void calcDensity(DensityData &ddat);
79 <    void calcFunctional(FunctionalData &fdat);
78 >    void calcDensity(InteractionData &idat);
79 >    void calcFunctional(SelfData &sdat);
80      void calcForce(InteractionData &idat);
81      virtual string getName() { return name_; }
82 <    virtual RealType getSuggestedCutoffRadius(AtomType* at1, AtomType* at2);
82 >    virtual RealType getSuggestedCutoffRadius(pair<AtomType*,AtomType*> atypes);
83  
84    private:
85      void initialize();  

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